CCP5 Flagship DL_MONTE: Monte Carlo Simulation of Condensed Phases

Computer simulation is the "third way" in science, complementing the traditional disciplines of theory and experiment. It allow one to do experiments on a computer - a kind of virtual reality in which one can study everything from subatomic particles to galaxy formation. There are several approaches to computer simulation. An important one is Monte Carlo (MC) simulation. This uses computer generated random numbers to mimic the effects of thermal fluctuations encountered in liquid and solid materials such as are commonly studied in Chemistry, Physics and Chemical Enginnering. In recent years great effort has been dedicated to developing ever more sophisticated MC algorithms which allow one to study more and more complex materials and phenomena. However these algorithms are thermselves becoming so complex that they can't be easily implemented separately by individual research groups. Indeed to do so would be a wasteful reproduction of effort. There is thus a need for algorithmic experts to write software which can be easily shared with other researchers. This software will need to be carefully constructed, efficient, portable, well documented and well supported. The main aim of this proposal is to meet this need. It will involve a team of experts experienced in design, implementation and application of Monte Carlo algorithms constructing a general purpose suite of software which will be readily available to users in academia and industry, and supported by appropriate training.

Monte Carlo simulation is an important computational method for determining structure-property relationships in liquid and solid materials such as those found in solar cells, catalysts, coverings, plastics and personal care products. The outcome of this project will be to develop new ideas for sophisticated Monte Carlo simulation methods and to place these techniques in the hands of scientists in academia and industry. Doing so should allow them to better understand the properties of existing materials and guide the discovery of new ones. This could lead to long terms benefits to the economy, eg via new products or companies and/or to improvements in quality of life for individuals. The project will also involve young researchers gaining new skills in computational methods and software development as well as experience networking with other scientists and industrialists. These are skills of great value to UK commerce and industry and will improve the prospects of these researchers as well as aiding the competitiveness of companies or universities for whom they eventually work.